Information card for entry 7115533

Structure parameters

• Common name: ALICI-20-A-PM-2
• Formula: C22 H23 N2 O2 S
• Calculated formula: C22 H23 N2 O2 S
• Title of publication: Ligand-controlled divergent formation of alkenyl- or allylboronates catalyzed by Pd, and synthetic applications
• Authors of publication: Alicia Martos-Redruejo; Ruth Lopez-Duran; Elena Bunuel; Diego J. Cardenas
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10094
• a: 12.1138 ± 0.001 Å
• b: 15.4374 ± 0.0014 Å
• c: 22.576 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4221.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No